Details of the Drug

General Information of Drug (ID: DMXVP13)

Drug Name

GI-129471

Synonyms

GI-129471; GI 129471; CHEMBL114427; 130370-59-1; AC1NX8L8; SCHEMBL6838720; DTXSID60156496; gi129471; BDBM50069608; GW9471; GW-9471; (2R-(1(S*),2R*,3S*))-N4-Hydroxy-N1-(2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl)-2-(2-methylpropyl)-3-((phenylthio)methyl)butanediamide; Butanediamide, N4-hydroxy-N1-(2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl)-2-(2-methylpropyl)-3-((phenylthio)methyl)-, (2R-(1(S*),2R*,3S*))-

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

471.6

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H33N3O4S
IUPAC Name: (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide
Canonical SMILES: CC(C)C[C@H]([C@H](CSC1=CC=CC=C1)C(=O)NO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC
InChI: InChI=1S/C25H33N3O4S/c1-17(2)14-20(21(24(30)28-32)16-33-19-12-8-5-9-13-19)23(29)27-22(25(31)26-3)15-18-10-6-4-7-11-18/h4-13,17,20-22,32H,14-16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/t20-,21+,22+/m1/s1
InChIKey: UBFGIEDUTRCMEQ-FSSWDIPSSA-N

Cross-matching ID

PubChem CID: 5748217
CAS Number: 130370-59-1
TTD ID: D0H5CD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase (MMP)	TT1GHVO	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006709)
2	Stimulation of matrix metalloproteinase-9 expression in human fibrosarcoma cells by synthetic matrix metalloproteinase inhibitors. Exp Cell Res. 2002 Apr 15;275(1):110-21.